[Wien] Problem faced during elastic calculation

upasana chauhan chauhanupasana9600 at gmail.com
Fri Jan 8 06:52:55 CET 2021


Dear users,
Greetings !
I was doing elastic calculations for cubic structure. I found this error
while doing initialization for tetra.

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ERROR !!! nstop,iter,tets,test 362 2 9.999999974752427E-007
nstop,iter,tets,test 362 1 9.999999974752427E-007
You have to change your atomic configuration in tetra.inst
ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0000000000000 11 NUMBER OF ELECTRONS
NE IZ 8.00000000000000 16 NUMBER OF ELECTRONS NE IZ 53.0000000000000 8
You have to change your atomic configuration in tetra.inst or Z in
tetra.struct
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Kindly tell the solution.
Thanks!
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